CID 9543924

Dg(21:0/22:1/0:0)[iso2]

Structural Information

Molecular Formula
C46H88O5
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C46H88O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44(42-47)43-50-45(48)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,44,47H,3-16,18,20-43H2,1-2H3/b19-17-/t44-/m0/s1
InChIKey
VDLNTCQQFDNIDA-FSLNXMMISA-N
Compound name
[(2S)-1-henicosanoyloxy-3-hydroxypropan-2-yl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

720.66315 Da
Monoisotopic Mass

19.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.67043 287.5
[M+Na]+ 743.65237 290.9
[M-H]- 719.65587 270.3
[M+NH4]+ 738.69697 289.6
[M+K]+ 759.62631 296.1
[M+H-H2O]+ 703.66041 286.6
[M+HCOO]- 765.66135 286.3
[M+CH3COO]- 779.67700 286.9
[M+Na-2H]- 741.63782 267.4
[M]+ 720.66260 286.8
[M]- 720.66370 286.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.